GENERAL INFO

Title: /Water/EG_LG_water ph2_6311+Gd
Browse item: https://iochem-bd.iciq.es:443/browse/handle/100/32765
Program: Gaussian 16 AM64L-G16RevA.03
Author: Morán, Lucía
Formula: H2P
Calculation type: Geometry optimization Minimum
Method(s): RB3LYP - Grimme-D3
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: -1 1

Polarizable Continuum Model (PCM)
Model: PCM
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -342.672138642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4666 -15.3131 -0.0000 16.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9044 -68.9036 -25.2747 21.3839 0.0000 -0.0000

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Energies

Energy Value Units
SCF Done: -342.672138642 Eh
Zero-point correction 0.012899 Eh
Thermal correction to Energy 0.015757 Eh
Thermal correction to Enthalpy 0.016702 Eh
Thermal correction to Gibbs Free Energy -0.007451 Eh
Sum of electronic and zero-point Energies -342.659239 Eh
Sum of electronic and thermal Energies -342.656381 Eh
Sum of electronic and thermal Enthalpies -342.655437 Eh
Sum of electronic and thermal Free Energies -342.679590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.4666 -15.3131 -0.0000 16.6225

Quadrupole moment

XX YY ZZ XY XZ YZ
-27.9044 -68.9036 -25.2747 21.3839 0.0000 -0.0000

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